3-methyl-7-[(2-methylphenyl)methyl]-8-[4-(3-phenylpropyl)piperazin-1-yl]purine-2,6-dione

Systemtic Name: 3-methyl-7-[(2-methylphenyl)methyl]-8-[4-(3-phenylpropyl)piperazin-1-yl]purine-2,6-dione Openeye Name: 3-methyl-7-(o-tolylmethyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]purine-2,6-dione CAS Name: 3-methyl-7-[(2-methylphenyl)methyl]-8-[4-(3-phenylpropyl)-1-piperazinyl]purine-2,6-dione IUPAC Name: 3-methyl-7-[(2-methylphenyl)methyl]-8-[4-(3-phenylpropyl)piperazin-1-yl]purine-2,6-dione Traditional Name: 3-methyl-7-(2-methylbenzyl)-8-[4-(3-phenylpropyl)piperazino]xanthine Formula: C27H32N6O2 MolecularWeight: 472.58198

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2C3=C(N=C2N4CCN(CC4)CCCC5=CC=CC=C5)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=CC=C1CN2C3=C(N=C2N4CCN(CC4)CCCC5=CC=CC=C5)N(C(=O)NC3=O)C

InChI

InChI=1S/C27H32N6O2/c1-20-9-6-7-13-22(20)19-33-23-24(30(2)27(35)29-25(23)34)28-26(33)32-17-15-31(16-18-32)14-8-12-21-10-4-3-5-11-21/h3-7,9-11,13H,8,12,14-19H2,1-2H3,(H,29,34,35)